GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_H_Cpstar_II_III TS_H_Cpstar_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23551
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H25NO4Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1203.74990515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2883 -8.0208 3.2890 8.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9458 -138.1185 -140.0370 -6.1849 5.3888 2.0675

JOB |

Energies

Energy Value Units
SCF Done: -1203.74990515 Eh
Zero-point correction 0.408357 Eh
Thermal correction to Energy 0.435135 Eh
Thermal correction to Enthalpy 0.436079 Eh
Thermal correction to Gibbs Free Energy 0.353385 Eh
Sum of electronic and zero-point Energies -1203.341548 Eh
Sum of electronic and thermal Energies -1203.314770 Eh
Sum of electronic and thermal Enthalpies -1203.313826 Eh
Sum of electronic and thermal Free Energies -1203.396521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2883 -8.0208 3.2890 8.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9458 -138.1185 -140.0370 -6.1849 5.3888 2.0675

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